Al-doped ZnO: Electronic, electrical and structural properties

Changes in structural, electrical and electronic properties of zinc oxide (ZnO) due to Al doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. A periodic supercell of 128 atoms has been exploited throughout the study. The atomic parameters for Zn atom were obtained by reproducing the main properties of ZnO crystal as well as the first three ionization potentials of Zn atom. The perturbation imposed by Al atom incorporation leads to the atomic relaxation, which is computed and discussed in detail. A novel effect of electron density redistribution between different atomic orbitals within the same atom has been found. This phenomenon influences atomic rearrangement near Al impurity. The Al doping generates a free electron in the conduction band, which can be considered as a large radius electron polaron increasing the n-type electrical conductivity in the crystal in agreement with the known experimental data. The obtained small increase in the band-gap width due to the impurity incorporation resolves existing experimental debates on this point.     

Cu低维体系的结构和电子性质

基于密度泛函理论，选择generalized gradient approximation(缩写为GGA)交换作用势，使用自洽场全势的线性缀加平面波方法，计算了Cu原子组成的5种不同体系，包括面心立方晶体，两种原子面和两种原子链.结果显示，平面正六边形晶格要比正方形晶格从能量上更加稳定，原子最近邻距离稍长；而平面锯齿形原子链与直线形原子链相比也有类似的计算结果.计算还发现，锯齿形原子链中的电子态密度表现异常，能带出现间隙.另外，对比不同体系的态密度和结构，分析了量子限制和原子构型对体系电子性质的影响. 关键词： 原子链 电子结构 平面波方法 密度泛函理论     

Investigation of multicomponent chemical short-range order in NiZr2

The local atomic configuration of multicomponent chemical short-range order (MCSRO) in NiZr2 has been investigated by means of molecular dynamics simulation (MD) in a wide temperature range. The potential functions for the system based on the embedded atom method are constructed and the parameters are obtained by fitting the structure and properties of NiZr2 crystal. The static structures such as pair distribution functions and the distribution of coordination number have been calculated. The local atomic configurations of the MCSI~Os in the melt were demonstrated as distorted coordination polyhedron of the compound structure and/or the structure similar to cubooctahedron analogues. It is indicated by the results of MD simulation that above the melting point the atomic packing of long-range order disappears, but the chemical interaction of coordinated atoms still exists, which leads to the formation of various MCSROs with atomic configurations similar to the stable or metastable unit cell of NiZr2 compound. When the system is just melted, many icosahedral polyhedron configurations appear, which decrease as the over-heating temperature increases.     

An ab initio study of the vibrational properties of alkaline-earth metal nitrates and their crystallohydrates

The vibrational frequencies and corresponding intensities have been calculated ab initio for the center of the Brillouin zone of crystalline magnesium, calcium, strontium, and barium nitrates; magnesium nitrate hexahydrate; and calcium nitrate tetrahydrate. The calculation has been performed within the electron- density functional theory using the PBE exchange-correlation functional in the basis of localized atomic orbitals with the aid of the CRYSTAL14 software. The calculated values and the experimental IR and Raman spectral data on strontium and barium nitrates are shown to be in satisfactory agreement. The frequencies of normal long-wavelength vibrations in the nitrates become red-shifted with an increase in the cation atomic mass. The occurrence of several peaks due to the vibrations of hydrogen atoms in water molecules with different dynamic charges is predicted in the IR spectrum of hexahydrate magnesium in the frequency range above 3430 cm^–1.     

Ca，Be在镁合金中的阻燃作用

建立了镁合金的晶体,液态及其固/液界面模型.采用递归法计算了Ca,Be在α-Mg、固/液界面、镁液态中的环境敏感镶嵌能,定义并计算了Mg,Ca及Be与氧的原子亲和能.计算结果表明：Ca,Be在镁晶体中的环境敏感镶嵌能较高,不能稳定固溶于晶体中,因此在固体中的溶解度较小.合金凝固时Ca,Be扩散到环境能较低的液体中,向液面聚集.由于Ca,Be与氧的原子亲和能低于镁与氧的亲和能,聚集在液体表面的Ca,Be将优先与氧结合,生成致密的镁与合金元素的混合氧化物,阻止镁合金燃烧. 关键词： 电子结构 阻燃 Mg合金     

Quantitative local structure determination in mica crystals: ab initio simulations of polarization XANES at the potassium K‐edge

An attempt to refine the local structure of a layered structure such as mica is made by combining angle‐resolved XANES (AXANES) and single‐crystal X‐ray diffraction (SC‐XRD) experiments. Ab initio calculations of AXANES spectra of several tri‐octahedral micas have been used to further interpolate experimental data and to deduce physico/chemical effects. Structural distortions have been found highly correlated with the compositional disordering that arises from electronic interactions between anions and cations, and extend the interlayer entering deep into nearby tetrahedral and octahedral sheets. Multiple occupations at the same atomic site have been investigated in detail both in the parallel and perpendicular components of AXANES spectra. Finally, the best fit obtained, computed in the framework of the multiple‐scattering theory, is presented and the limitations of the muffin‐tin potential in layered systems are briefly discussed.     

镁合金稀土阻燃机理电子理论研究

通过计算机软件建立镁合金的晶体,液态及其固/液界面模型.采用递归法计算了稀土元素在α-Mg、固/液界面、镁液态等原子环境中的环境敏感镶嵌能,定义并计算了Mg,La及Y与氧的原子亲和能.计算结果表明：La,Y在镁晶体中的环境敏感镶嵌能较高,不能稳定固溶于晶体中,因此在固体中的溶解度较小.合金凝固时稀土元素扩散到环境能较低的液体中,向液面聚集.由于稀土与氧的原子亲和能低于镁与氧的亲和能(镁、稀土与氧的亲和能分别为Mg-O：-14.9338 eV,La-O：-19.0608 eV,Y-O：-19.5050 eV 关键词： 电子结构 阻燃 Mg合金     

Dynamic Potential of Interaction between Nitrogen Atoms and Aluminum Crystal Surface

Specific features of the angular distributions of accelerated neutral nitrogen atoms at the grazing angles of incidence on the Al(001) crystal surface have been investigated by the computer simulation method. The N–Al pair interaction potential is approximated by the three-parameter Morse potential with the energydependent coefficients. The angular distributions of scattered atoms have been simulated taking into account the interaction between atoms and several atomic layers in the lattice and the atomic displacement during thermal oscillations. The parameters of the pair potential of accelerated neutral nitrogen atoms in the energy range from 10 to 70 keV have been determined according to the best agreement between the calculated dependence of the rainbow scattering angle on the energy of particles incident on the crystal surface and the available experimental data.

     

Structures,microstructures, physical and chemical properties of different rice grains

Herein, we demonstrated a well-rounded exploration of the universal structures, microstructures and physical properties of different rice grains. We show that these rice grains are nanocrystalline in nature, have the standard pattern of type A rice crystalline, and can be attributed to the hexagonal crystal structure with space group of P6. These rice grains have uneven surfaces, clusters of the granules, or schistose structure. Carbon, nitrogen and oxygen elements are presented in the rice grains. No significant difference is observed in FTIR spectra in these rice grains, indicating the fundamental chemical structures of these rice grains are analogical. Their microstructural and physical properties were investigated in detail. Moreover, chemical properties (e.g. thermal stability) of the rice grains were explored. This research provides an in-depth understanding on the physical and structural properties on the atomic and molecular level, as well as guidance for food and industry applications.     

Theoretical study of the thermodynamic properties of lithium, sodium, and potassium nitrates

The thermal properties of lithium, sodium, and potassium nitrates have been studied in a gradient approximation of the density functional theory using the method of linear combination of atomic orbitals of the CRYSTAL09 program package. The long-wave frequencies and corresponding mode Grüneisen parameters are calculated. The quasi-harmonic Debye-Einstein model is used to calculate the parameters of the equation of states and also the dependences of the thermodynamic potentials, the entropy, the heat capacity, the thermal expansion coefficient, and the Grüneisen parameter on pressure and temperature. The role of external and intramolecular vibrations in the interpretation of thermodynamic properties is determined. The obtained results agree well with the available experimental data.     

Neutron diffraction investigation of specific features of the structure of ultrafine (nano) materials

The specific features of the atomic crystal structure of solids with small (<100 nm) sizes of particles in ultrafine (nano) powders have been investigated. It has been shown that, in contrast to the case of coarsegrained materials, distortions of the atomic order occur as an inhomogeneous deformation in surface layers. The distributions of impurity atoms (in the case of a solid solution) and the second phase (in the case of multiphase systems) from the center to the periphery are also inhomogeneous. The atomic distribution function along the radius of a nanoparticle, which characterizes its atomic structure as intermediate between the crystalline and amorphous structures, has been constructed.     

Ab initio theory of many-body interaction and cauchy relations in compressed rare-gas crystals

The short-range many-body forces induced by the overlap of electron shells of atoms have been investigated. The nonorthogonality of atomic orbitals of the nearest neighbor atoms of a crystal leads to the appearance of terms in the potential energy, which depend on the coordinates of three, four, and more nearest neighbor atoms. An expression has been obtained for the energy of the electron subsystem of the crystal in the Hartree-Fock approximation in the basis set of atomic orbitals exactly orthogonalized at different crystal sites. The behavior of the contributions from two-particle, three-particle, and many-body interactions to the crystal energy under compression has been analyzed. The short-range three-particle potential has been calculated from first principles and proposed in the simple form. The three-particle forces obtained change the behavior of the dispersion curves for all wave vectors, in particular, thus violating the Cauchy relation. The theoretical and experimental deviations from the Cauchy relation for argon are in good agreement over a wide pressure range.     

Vacancy ordering and superstructure formation in dry and hydrated strontium tantalate perovskites: A TEM perspective

Crystal structures of Sr₄(Sr₂Ta₂)O₁₁ and Sr₄(Sr_1.92Ta_2.08)O_11.12, synthesized by solid state reaction technique in dry and hydrated state have been studied mainly using Transmission Electron Microscopy. Due to the lesser ability of X-rays to probe details in oxygen sublattice, the change in crystal symmetry due to ordering of oxygen vacancies could be detected better using Transmission Electron Microscopy. After detailed analysis through TEM, it was observed that no major change occurs in the cation sublattice. The TEM observations are compared with XRD data and discussed. The crystal symmetries and corresponding unit cells of all the perovskites based on the ordering of oxygen vacancies is deduced. Crystal unit cells based on the observations are proposed with ideal atomic coordinates. Finally an attempt is made to explain the water uptake behaviour of these perovskites based on the proposed crystal structure.     

Investigation on growth of 4-N,N-dimethylamino-N′-methylstilbazolium p-chlorobenzenesulfonate: An efficient organic NLO crystal with potential THz properties

The growth of an efficient organic nonlinear optical material 4-N, N-dimethylamino-N′-methylstilbazolium p-chlorobenzenesulfonate (DASC), a derivative of the stilbazolium tosylate family has been reported by employing the slope nucleation method coupled with slow solvent evaporation. The crystal system and lattice parameters are estimated by single crystal X-ray diffraction. The second harmonic conversion efficiency of DASC was determined using the Kurtz and Perry powder technique. The thermal stability of the compound is determined by thermo gravimetric/differential thermo gravimetric (TG/DTG) and differential scanning calorimetric (DSC) techniques. The hardness profile of the sample is investigated by Vickers microhardness test. The dielectric constant and dielectric loss of the crystal were studied as function of frequency. The surface properties of DASC are reported by undertaking scanning electron microscopy (SEM) and atomic force microscopy (AFM) studies.     

The most stable crystal structure and the formation processes of an order-disorder (OD) intermetallic phase in the Mg–Al–Gd ternary system

The most stable crystal structure for an 18R-type order-disorder (OD) intermetallic phase in the Mg–Al–Gd ternary system and its formation processes by annealing at 525?°C have been investigated by means of transmission electron microscopy and scanning transmission electron microscopy. The most energetically favourable polytype at 525?°C is found to be the structurally simplest one, a maximum degree of order polytype (monoclinic, 1M, space group: C2/m), described with a single stacking vector in stacking six-layer structural blocks. The formation of this simplest polytype occurs in the sequence of (i) enrichment of Gd and Al in four consecutive close-packed planes while keeping the hexagonal close-packed stacking of the AB-type, (ii) formation of Al₆Gd₈ clusters in the four consecutive atomic planes, introducing a stacking fault in the middle of the four consecutive atomic planes, (iii) thickening by the formation of Gd and Al-enriched four consecutive planes at a distance of two or three close-packed Mg atomic planes from the pre-existing Gd and Al-enriched four consecutive atomic planes so as to form six-layer and, sometimes seven-layer structural blocks, (iv) in-plane ordering of Al₆Gd₈ clusters in the four consecutive atomic planes and the stacking of structural blocks in the preferential stacking positions to form the OD structure, and (v) elimination of different structural blocks (other than six-layer ones) and the long-range ordering in the stacking of structural blocks.     

Density-functional calculations of alpha, beta, gamma, delta, delta', and epsilon plutonium

Total energies for the six known polymorphs of plutonium metal have been calculated within spin and orbital polarized density-functional theory as a function of lattice constant. Theoretical equilibrium volumes and bulk moduli correspond well with experimental data and the calculated total energies are consistent with the known phase diagram of Pu. It is shown that a preference for the formation of magnetic moments, increasing through the alpha-->beta-->gamma phases, explains their position in the ambient pressure phase diagram and their anomalous variation of atomic density. A simple model is presented that establishes a relationship between atomic density, crystal symmetry, and magnetic moments which is universally valid for all Pu phases.     

Computer simulation of low-energy displacement events in pure HCP metals

Abstract

Molecular dynamics simulations of low-energy atomic recoils have been carried out for α-Ti (HCP) with a view to investigating the displacement threshold energy, E_d, in detail. These have been undertaken at 0 K and 100 K, using a many-body interatomic potential modified to reflect the dominant two-body interaction at short range. This is the first systematic study of atomic displacement events in the HCP structure using such a potential. The mechanisms of these threshold events have been investigated and the strong orientation dependence of the threshold energy has been interpreted in terms of the HCP crystal structure. Also, a correlation has been found between the magnitude of the threshold displacement energy and the maximum number of atoms temporarily displaced into interstitial positions during a cascade.     

Positive ion emission during the interaction of dissociated gases with alkali-halide crystals

Radical-recombination emission (RRE) from the surfaces of a number of alkali-halide crystals has been studied in an atmosphere of nitrogen, hydrogen, and oxygen. It is found that RRE of positive ions in an atmosphere of atomic hydrogen is much greater than from atmospheres of either nitrogen or oxygen. The kinetics of positive ion emission have also been investigated. It is found that the emission intensity is proportional to the surface coverage by chemisorbed atoms. The experimental data are consistent with the assumption that RRE is due to sputtering of alkali-metal ions (which together with a halide form the matrix of the crystal lattice) during surface atomic recombination reactions.     

Effect of H ion implantation on structural, morphological, optical and dielectric properties of l-arginine monohydrochloride monohydrate single crystals

l-arginine monohydrochloride monohydrate (LAHCl) single crystals have been implanted with 100 keV H⁺ ions at different ion fluence ranging from 10¹² to 10¹⁵ ions/cm². Implanted LAHCl single crystals have been investigated for property changes. Crystal surface and crystalline perfection of the pristine and implanted crystals were analyzed by atomic force microscope and high-resolution X-ray diffraction studies, respectively. Optical absorption bands induced by colour centers, refractive index and birefringence, mechanical stability and dielectric constant of implanted crystals were studied at different ion fluence and compared with that of pristine LAHCl single crystal.